MMsINC Database Search


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MMsINC code: MMs02614060

Type: Tautomer
Formula: C₁₄H₁₅N₅S

SMILES:

s1cccc1-c1cnc(nc1)NCCCn1ccnc1

InChI:

InChI=1/C14H15N5S/c1-3-13(20-8-1)12-9-17-14(18-10-12)16-4-2-6-19-7-5-15-11-19/h1,3,5,7-11H,2,4,6H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.272 kcal/mol

Physical Properties
Molecular Weight: 285.375 g/mol	logS: -3.22921	SlogP: 3.1702	Reactive groups: 0

Topological Properties
Globularity: 0.0227274	Sterimol/B1: 2.4771	Sterimol/B2: 3.43938	Sterimol/B3: 3.77616
Sterimol/B4: 4.98735	Sterimol/L: 19.5373

Surface and Volume Properties
Accessible surface: 539.653	Positive charged surface: 370.831	Negative charged surface: 168.822	Volume: 272.75
Hydrophobic surface: 445.492	Hydrophilic surface: 94.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02614059
PEAKDALE-ZINC01736372